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PUBCHEM-ZINC03699350

 MMsINC code: MMs03047898
Type: Neutral
Formula: C19H19Cl2F3N2
SMILES:   Clc1cc(ccc1Cl)C(N1CCCNCC1)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H19Cl2F3N2/c20-16-7-4-14(12-17(16)21)18(26-10-1-8-25-9-11-26)13-2-5-15(6-3-13)19(22,23)24/h2-7,12,18,25H,1,8-11H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.275 g/mol  logS: -5.66691  SlogP: 5.8039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232748  Sterimol/B1: 2.48479  Sterimol/B2: 5.94459  Sterimol/B3: 6.78178
  Sterimol/B4: 7.43706  Sterimol/L: 13.5532 
 
 Surface and Volume Properties
  Accessible surface: 588.691  Positive charged surface: 277.718  Negative charged surface: 310.973  Volume: 343
  Hydrophobic surface: 462.431  Hydrophilic surface: 126.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03047899
PUBCHEM-ZINC03699350